Tebupirimfos_CONF405_gas

Title:	Tebupirimfos_CONF405_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393136
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF405_gas
S	1.557827	-0.128578	2.368116
P	1.789387	0.204805	0.505892
O	3.057994	1.091270	0.167609
O	0.623262	1.049324	-0.254071
O	1.826639	-1.088985	-0.440564
N	-2.476947	-0.512883	-1.238673
N	-2.777402	0.547669	0.838396
C	-4.677402	-0.579644	-0.157762
C	-4.905894	-1.430258	1.097543
C	-5.063757	-1.382346	-1.396366
C	-5.540946	0.685113	-0.077009
C	-3.219524	-0.162722	-0.198014
C	3.348720	1.799470	-1.058294
C	-0.672840	0.613478	-0.218534
C	-1.209614	-0.130473	-1.249606
C	-1.517079	0.931809	0.834842
C	4.417962	2.811790	-0.702847
C	3.797230	0.847601	-2.149888
C	2.275579	-2.365496	0.030797
C	3.773978	-2.414830	0.224063
H	-4.305024	-2.341303	1.075592
H	-5.954069	-1.727828	1.162241
H	-4.652681	-0.879617	2.002557
H	-4.477292	-2.295954	-1.487819
H	-6.116774	-1.662834	-1.334559
H	-4.922038	-0.809804	-2.312488
H	-5.404840	1.315330	-0.957771
H	-5.297027	1.276753	0.804440
H	-6.597157	0.414995	-0.023365
H	2.447171	2.327083	-1.379523
H	-0.605057	-0.418661	-2.103391
H	-1.158125	1.507690	1.681255
H	4.086313	3.473882	0.095917
H	5.334759	2.317517	-0.379613
H	4.653089	3.424388	-1.572943
H	4.087156	1.418902	-3.032064
H	3.010110	0.157911	-2.447780
H	4.662756	0.266588	-1.828480
H	1.757865	-2.609459	0.960991
H	1.955878	-3.074691	-0.731894
H	4.072056	-3.428876	0.492103
H	4.304494	-2.138285	-0.686864
H	4.094898	-1.754849	1.029947

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.905949
P2	O4	1.628067
P2	O3	1.584178
P2	O5	1.603452
O3	C13	1.445305
O4	C14	1.367883
O5	C19	1.432902
N6	C12	1.325520
N6	C15	1.323816
N7	C16	1.317570
N7	C12	1.332018
C8	C9	1.533474
C8	C10	1.525693
C8	C12	1.516856
C8	C11	1.533571
C9	H23	1.089207
C9	H22	1.091515
C9	H21	1.091572
C10	H26	1.089572
C10	H25	1.091485
C10	H24	1.089488
C11	H29	1.091523
C11	H27	1.091531
C11	H28	1.089260
C13	C17	1.514732
C13	H30	1.092865
C13	C18	1.516177
C14	C15	1.380108
C14	C16	1.386966
C15	H31	1.085122
C16	H32	1.084851
C17	H34	1.090552
C17	H33	1.089211
C17	H35	1.089783
C18	H36	1.090264
C18	H38	1.090878
C18	H37	1.088104
C19	C20	1.511617
C19	H40	1.089433
C19	H39	1.092157
C20	H41	1.090406
C20	H43	1.089960
C20	H42	1.089822

Total SCF energy

	Value	Units
Total Energy	-1584.17467615	Eh
Nuclear Repulsion	2005.16319262	Eh
Electronic Energy	-3589.33786877	Eh
One Electron Energy	-6158.91810811	Eh
Two Electron Energy	2569.58023934	Eh
Potential Energy	-3163.13858809	Eh
Kinetic Energy	1578.96391193	Eh
Virial Ratio	2.00330012
Dispersion correction	-0.021172071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.59082	7.71566	1.12485
y	-5.40092	5.33345	-0.06747
z	-11.22790	9.96796	-1.25993
μ [Debye]			4.29651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17467615	Eh
Final Single Point Energy	-1584.19584822
Nuclear Repulsion	2005.16319262	Eh
Dispersion correction	-0.021172071	Eh

Report data

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